HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10132",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10130",
"results": [
{
"id": "mp-769469",
"created_at": "2022-09-04T14:46:06.422672Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.177714 0.000000 0.000000\n-1.419264 8.079821 0.000000\n-2.938001 -3.894695 9.015813\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.257417 0.261211 0.767074 Na\n0.507242 0.010238 0.767346 Na\n0.732794 0.754622 0.238973 Na\n0.223993 0.248213 0.236900 Na\n0.812069 0.062585 0.657219 Mn\n0.311937 0.562324 0.657127 Mn\n0.696833 0.434954 0.347261 Mn\n0.191537 0.927831 0.336910 Mn\n0.051754 0.800861 0.569645 P\n0.543989 0.292837 0.563819 P\n0.455378 0.699874 0.432494 P\n0.955179 0.200285 0.432710 P\n0.964923 0.229644 0.922968 C\n0.469820 0.722860 0.923137 C\n0.532358 0.280628 0.083166 C\n0.026840 0.773397 0.070916 C\n0.940744 0.696570 0.937888 O\n0.442582 0.202156 0.947949 O\n0.327696 0.580809 0.860134 O\n0.822116 0.088292 0.860512 O\n0.005557 0.271108 0.818785 O\n0.512583 0.763400 0.819432 O\n0.171760 0.728314 0.669190 O\n0.981448 0.926631 0.675355 O\n0.650840 0.210015 0.663285 O\n0.463189 0.405608 0.669251 O\n0.599042 0.851128 0.573456 O\n0.665242 0.414388 0.519934 O\n0.173612 0.922603 0.523271 O\n0.103405 0.346965 0.573437 O\n0.901084 0.654598 0.430377 O\n0.338642 0.572864 0.477237 O\n0.836099 0.075404 0.477459 O\n0.395229 0.148235 0.422483 O\n0.338704 0.770740 0.329768 O\n0.538890 0.586798 0.330491 O\n0.843021 0.278769 0.333932 O\n0.030906 0.081720 0.326742 O\n0.491755 0.236274 0.185342 O\n0.986806 0.729417 0.175097 O\n0.677424 0.417073 0.143136 O\n0.172922 0.913103 0.135031 O\n0.050947 0.310025 0.056456 O\n0.551593 0.806726 0.056908 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.5968991511774258,
"density_atomic": 0.07386081981961999,
"volume": 595.7150233026804,
"volume_molar": 8.153363007216868,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.2064436,
"energy_per_atom": -7.595600990909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.2984436,
"band_gap": 0.6396999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0020955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.453000Z",
"spacegroup": 1
},
{
"id": "mp-1101650",
"created_at": "2022-09-04T14:48:23.102979Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n-9.017498 0.114830 -0.162981\n-0.164278 6.261094 -5.261002\n0.005957 -6.278716 -5.286834\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.766087 0.372689 0.379068 Na\n0.766561 0.624653 0.125178 Na\n0.237999 0.106114 0.128277 Na\n0.240550 0.611359 0.634318 Na\n0.656081 0.483002 0.733996 Mn\n0.656386 0.984186 0.234324 Mn\n0.344145 0.523863 0.260907 Mn\n0.342548 0.022233 0.758915 Mn\n0.569405 0.269632 0.019562 P\n0.566866 0.763557 0.512401 P\n0.431576 0.237015 0.482439 P\n0.432031 0.738107 0.980807 P\n0.924169 0.003089 0.266874 C\n0.923866 0.507186 0.760582 C\n0.079678 0.488811 0.238309 C\n0.071566 0.992825 0.740862 C\n0.943443 0.469241 0.229274 O\n0.936488 0.976064 0.731067 O\n0.858111 0.396365 0.651683 O\n0.858603 0.893017 0.157010 O\n0.822516 0.095933 0.362075 O\n0.822335 0.603112 0.853011 O\n0.675706 0.146820 0.093018 O\n0.669850 0.626706 0.570393 O\n0.668339 0.340075 0.896089 O\n0.663967 0.818067 0.376207 O\n0.530560 0.418008 0.166790 O\n0.574703 0.312680 0.558636 O\n0.574754 0.810659 0.060828 O\n0.523006 0.905984 0.653929 O\n0.472892 0.096052 0.333680 O\n0.428447 0.190771 0.946126 O\n0.422211 0.685928 0.438299 O\n0.473111 0.598193 0.831040 O\n0.331482 0.175461 0.609513 O\n0.329163 0.370683 0.418448 O\n0.331224 0.672482 0.106188 O\n0.330101 0.872242 0.919265 O\n0.180233 0.396891 0.142715 O\n0.170648 0.897810 0.643657 O\n0.138264 0.105311 0.847336 O\n0.142411 0.603765 0.344560 O\n0.059022 0.020347 0.278781 O\n0.058893 0.520914 0.775666 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.5952430460691143,
"density_atomic": 0.07381371699664287,
"volume": 596.0951675418428,
"volume_molar": 8.158565921119909,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.21842496,
"energy_per_atom": -7.595873294545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.31042496,
"band_gap": 0.8397,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0025338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:14.702000Z",
"spacegroup": 1
},
{
"id": "mp-9415",
"created_at": "2022-09-04T14:46:30.408407Z",
"structure_string": "Ba6 Ni25 S27\n1.0\n10.061714 0.000000 0.000000\n0.000000 10.061714 0.000000\n0.000000 0.000000 10.061714\nBa Ni S\n6 25 27\ndirect\n0.500000 0.500000 0.804873 Ba\n0.804873 0.500000 0.500000 Ba\n0.195127 0.500000 0.500000 Ba\n0.500000 0.195127 0.500000 Ba\n0.500000 0.804873 0.500000 Ba\n0.500000 0.500000 0.195127 Ba\n0.133010 0.640655 0.133010 Ni\n0.866990 0.640655 0.866990 Ni\n0.866990 0.133010 0.359345 Ni\n0.866990 0.866990 0.640655 Ni\n0.866990 0.640655 0.133010 Ni\n0.866990 0.359345 0.866990 Ni\n0.133010 0.640655 0.866990 Ni\n0.359345 0.866990 0.866990 Ni\n0.866990 0.133010 0.640655 Ni\n0.866990 0.866990 0.359345 Ni\n0.640655 0.133010 0.866990 Ni\n0.133010 0.866990 0.640655 Ni\n0.640655 0.866990 0.133010 Ni\n0.359345 0.133010 0.133010 Ni\n0.133010 0.133010 0.359345 Ni\n0.359345 0.866990 0.133010 Ni\n0.640655 0.133010 0.133010 Ni\n0.866990 0.359345 0.133010 Ni\n0.133010 0.359345 0.866990 Ni\n0.133010 0.133010 0.640655 Ni\n0.133010 0.866990 0.359345 Ni\n0.133010 0.359345 0.133010 Ni\n0.000000 0.000000 0.000000 Ni\n0.359345 0.133010 0.866990 Ni\n0.640655 0.866990 0.866990 Ni\n0.500000 0.000000 0.762471 S\n0.000000 0.500000 0.762471 S\n0.762471 0.000000 0.500000 S\n0.500000 0.762471 0.000000 S\n0.500000 0.237529 0.000000 S\n0.237529 0.000000 0.500000 S\n0.237529 0.500000 0.000000 S\n0.000000 0.237529 0.500000 S\n0.000000 0.762471 0.500000 S\n0.000000 0.500000 0.237529 S\n0.723483 0.723483 0.723483 S\n0.723483 0.276517 0.723483 S\n0.276517 0.723483 0.723483 S\n0.723483 0.723483 0.276517 S\n0.723483 0.276517 0.276517 S\n0.276517 0.276517 0.723483 S\n0.276517 0.723483 0.276517 S\n0.276517 0.276517 0.276517 S\n0.000000 0.761482 0.000000 S\n0.238518 0.000000 0.000000 S\n0.761482 0.000000 0.000000 S\n0.000000 0.000000 0.761482 S\n0.000000 0.000000 0.238518 S\n0.000000 0.238518 0.000000 S\n0.500000 0.500000 0.500000 S\n0.762471 0.500000 0.000000 S\n0.500000 0.000000 0.237529 S\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"S"
],
"chemical_system": "Ba-Ni-S",
"density": 5.146534958551611,
"density_atomic": 0.05693929531497772,
"volume": 1018.6286935789187,
"volume_molar": 10.576423060184753,
"formula_full": "Ba6 Ni25 S27",
"formula_reduced": "Ba6Ni25S27",
"formula_anonymous": "A6B25C27",
"energy": -321.89335426,
"energy_per_atom": -5.549885418275863,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.31235426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2540571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.837000Z",
"spacegroup": 221
},
{
"id": "mp-1173749",
"created_at": "2022-09-04T14:40:19.624574Z",
"structure_string": "Na8 Al6 Si6 O25\n1.0\n6.317383 -6.350765 0.000000\n6.317383 6.350765 0.000000\n-0.066940 0.000000 8.957514\nNa Al Si O\n8 6 6 25\ndirect\n0.844024 0.156045 0.155847 Na\n0.873595 0.873595 0.873595 Na\n0.700459 0.306344 0.698431 Na\n0.698431 0.700459 0.306344 Na\n0.306344 0.698431 0.700459 Na\n0.190392 0.190392 0.190392 Na\n0.156045 0.155847 0.844024 Na\n0.155847 0.844024 0.156045 Na\n0.005620 0.252815 0.502086 Al\n0.752818 0.503695 0.001782 Al\n0.503695 0.001782 0.752818 Al\n0.502086 0.005620 0.252815 Al\n0.252815 0.502086 0.005620 Al\n0.001782 0.752818 0.503695 Al\n0.001948 0.500783 0.251962 Si\n0.754013 0.003354 0.504304 Si\n0.504304 0.754013 0.003354 Si\n0.500783 0.251962 0.001948 Si\n0.251962 0.001948 0.500783 Si\n0.003354 0.504304 0.754013 Si\n0.938052 0.636807 0.356946 O\n0.941006 0.365986 0.649320 O\n0.860917 0.438542 0.151362 O\n0.863808 0.566067 0.853636 O\n0.852850 0.143187 0.441282 O\n0.853636 0.863808 0.566067 O\n0.653914 0.065840 0.644038 O\n0.649320 0.941006 0.365986 O\n0.636807 0.356946 0.938052 O\n0.644038 0.653914 0.065840 O\n0.567999 0.149352 0.137096 O\n0.566067 0.853636 0.863808 O\n0.438542 0.151362 0.860917 O\n0.441282 0.852850 0.143187 O\n0.358658 0.348102 0.064303 O\n0.365986 0.649320 0.941006 O\n0.348102 0.064303 0.358658 O\n0.356946 0.938052 0.636807 O\n0.149352 0.137096 0.567999 O\n0.151362 0.860917 0.438542 O\n0.137096 0.567999 0.149352 O\n0.143187 0.441282 0.852850 O\n0.064303 0.358658 0.348102 O\n0.065840 0.644038 0.653914 O\n0.031039 0.031039 0.031039 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.1123196260505632,
"density_atomic": 0.06260827994470662,
"volume": 718.7547723678462,
"volume_molar": 9.618760913602063,
"formula_full": "Na8 Al6 Si6 O25",
"formula_reduced": "Na8Al6Si6O25",
"formula_anonymous": "A6B6C8D25",
"energy": -325.4940873,
"energy_per_atom": -7.23320194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.3190873,
"band_gap": 1.8673,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0611062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.897000Z",
"spacegroup": 146
},
{
"id": "mp-753962",
"created_at": "2022-09-04T14:43:07.476616Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n-0.008551 -7.030237 0.006531\n6.537298 3.532413 -10.071175\n6.501583 -3.510320 3.342482\nLi Ni P O\n8 4 8 28\ndirect\n0.385130 0.615134 0.844412 Li\n0.885008 0.114940 0.344534 Li\n0.115743 0.385563 0.154609 Li\n0.615651 0.885277 0.654503 Li\n0.884333 0.614627 0.845465 Li\n0.384556 0.114825 0.345295 Li\n0.115106 0.885127 0.655315 Li\n0.614923 0.384908 0.155242 Li\n0.500139 0.499794 0.499994 Ni\n0.500050 0.000132 0.999984 Ni\n0.999848 0.999850 0.000107 Ni\n0.999940 0.500009 0.500293 Ni\n0.145827 0.286177 0.494469 P\n0.645901 0.786088 0.994207 P\n0.965738 0.604515 0.174838 P\n0.465464 0.104546 0.674857 P\n0.034373 0.395532 0.825330 P\n0.534558 0.895387 0.325025 P\n0.854121 0.713859 0.505565 P\n0.353875 0.213803 0.005632 P\n0.031972 0.283054 0.717697 O\n0.532654 0.782856 0.217415 O\n0.967997 0.717019 0.282318 O\n0.467800 0.217016 0.782362 O\n0.085863 0.641019 0.971031 O\n0.586077 0.141059 0.471037 O\n0.109436 0.166890 0.445830 O\n0.609720 0.666794 0.945623 O\n0.914238 0.358958 0.029118 O\n0.413836 0.858941 0.528884 O\n0.890567 0.833165 0.554180 O\n0.389327 0.333048 0.054266 O\n0.280990 0.462550 0.761457 O\n0.780861 0.962495 0.261934 O\n0.105897 0.148433 0.072990 O\n0.606168 0.648809 0.572850 O\n0.033978 0.352652 0.425451 O\n0.533380 0.852118 0.925479 O\n0.082011 0.538494 0.239058 O\n0.581475 0.038413 0.739455 O\n0.917878 0.461633 0.761535 O\n0.418621 0.961587 0.260452 O\n0.966249 0.647562 0.574594 O\n0.466583 0.147965 0.074516 O\n0.719137 0.537355 0.238584 O\n0.219114 0.037492 0.738208 O\n0.894002 0.851395 0.926926 O\n0.393885 0.351137 0.427074 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.6674626773606973,
"density_atomic": 0.07819528899069218,
"volume": 613.8477217689365,
"volume_molar": 7.701411220203859,
"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -337.73587328,
"energy_per_atom": -7.036164026666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.33587328,
"band_gap": 2.0738,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.052000Z",
"spacegroup": 74
},
{
"id": "mp-1220604",
"created_at": "2022-09-04T14:41:19.250862Z",
"structure_string": "Nb9 P1 O25\n1.0\n1.946005 11.231357 0.000000\n-1.946005 11.231357 0.000000\n0.000000 11.231346 11.231256\nNb P O\n9 1 25\ndirect\n0.662599 0.676769 0.443616 Nb\n0.323231 0.337401 0.556384 Nb\n0.893909 0.879484 0.782985 Nb\n0.120516 0.106091 0.217015 Nb\n0.961611 0.038389 0.000000 Nb\n0.892495 0.889437 0.326923 Nb\n0.110563 0.107506 0.673077 Nb\n0.782822 0.781404 0.108851 Nb\n0.218596 0.217178 0.891149 Nb\n0.749975 0.250025 0.500000 P\n0.849448 0.839355 0.510323 O\n0.160645 0.150552 0.489677 O\n0.640358 0.650206 0.199122 O\n0.349794 0.359642 0.800878 O\n0.715105 0.720328 0.292722 O\n0.279672 0.284895 0.707278 O\n0.992027 0.987083 0.728158 O\n0.012917 0.007973 0.271842 O\n0.582541 0.516776 0.515478 O\n0.483224 0.417459 0.484522 O\n0.901933 0.967786 0.614798 O\n0.032214 0.098067 0.385202 O\n0.614903 0.609673 0.636156 O\n0.390327 0.385097 0.363844 O\n0.749532 0.753572 0.860736 O\n0.246428 0.250468 0.139264 O\n0.787471 0.774872 0.391813 O\n0.225128 0.212529 0.608187 O\n0.820674 0.833368 0.954151 O\n0.166632 0.179326 0.045849 O\n0.950264 0.951545 0.166773 O\n0.048455 0.049736 0.833227 O\n0.881941 0.882710 0.068582 O\n0.117290 0.118059 0.931418 O\n0.491759 0.508241 0.000000 O\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Nb",
"P",
"O"
],
"chemical_system": "Nb-O-P",
"density": 4.285791397627501,
"density_atomic": 0.0712908082465024,
"volume": 490.9468816650306,
"volume_molar": 8.44728922019965,
"formula_full": "Nb9 P1 O25",
"formula_reduced": "Nb9PO25",
"formula_anonymous": "AB9C25",
"energy": -325.52010761,
"energy_per_atom": -9.300574503142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.34510761,
"band_gap": 2.1273,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.354000Z",
"spacegroup": 5
},
{
"id": "mp-1194630",
"created_at": "2022-09-04T14:44:55.191852Z",
"structure_string": "Na3 Gd3 H6 S6 O27\n1.0\n-3.512004 -6.082970 0.000000\n-3.512004 6.082970 0.000000\n0.000000 0.000000 -12.866845\nNa Gd H S O\n3 3 6 6 27\ndirect\n0.470774 0.470772 0.666642 Na\n0.529228 0.000001 0.999976 Na\n0.999999 0.529226 0.333309 Na\n0.558817 0.000003 0.500002 Gd\n0.999997 0.558813 0.833336 Gd\n0.441187 0.441183 0.166669 Gd\n0.034722 0.098022 0.459830 H\n0.901978 0.936700 0.793164 H\n0.063300 0.965278 0.126497 H\n0.965264 0.063295 0.206837 H\n0.936705 0.901969 0.540171 H\n0.098031 0.034736 0.873504 H\n0.556610 0.013466 0.740912 S\n0.986534 0.543144 0.074246 S\n0.456856 0.443390 0.407579 S\n0.443377 0.456864 0.925762 S\n0.543136 0.986513 0.259096 S\n0.013487 0.556623 0.592429 S\n0.752638 0.168717 0.802331 O\n0.831283 0.583921 0.135665 O\n0.416079 0.247362 0.468998 O\n0.247367 0.416083 0.864342 O\n0.583917 0.831285 0.197676 O\n0.168715 0.752633 0.531009 O\n0.379726 0.875259 0.815624 O\n0.124741 0.504466 0.148958 O\n0.495534 0.620274 0.482291 O\n0.620276 0.495525 0.851043 O\n0.504475 0.124751 0.184377 O\n0.875249 0.379724 0.517710 O\n0.613543 0.874947 0.673145 O\n0.125053 0.738596 0.006479 O\n0.261404 0.386457 0.339812 O\n0.386453 0.261402 0.993527 O\n0.738598 0.125051 0.326861 O\n0.874949 0.613547 0.660194 O\n0.487547 0.131938 0.666942 O\n0.868062 0.355609 0.000276 O\n0.644391 0.512453 0.333609 O\n0.512453 0.644384 0.999727 O\n0.355616 0.868069 0.333061 O\n0.131931 0.487547 0.666394 O\n0.904471 0.000011 0.500029 O\n0.999989 0.904461 0.833363 O\n0.095539 0.095529 0.166696 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Na",
"Gd",
"H",
"S",
"O"
],
"chemical_system": "Gd-H-Na-O-S",
"density": 3.5374103958999275,
"density_atomic": 0.08185397459265056,
"volume": 549.7594982277186,
"volume_molar": 7.35717573883176,
"formula_full": "Na3 Gd3 H6 S6 O27",
"formula_reduced": "NaGdH2S2O9",
"formula_anonymous": "ABC2D2E9",
"energy": -326.89453005,
"energy_per_atom": -7.264322890000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.34553005,
"band_gap": 2.9303000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.007346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.810000Z",
"spacegroup": 152
},
{
"id": "mp-559407",
"created_at": "2022-09-04T14:45:04.392567Z",
"structure_string": "Na3 Gd3 H6 S6 O27\n1.0\n3.495014 -6.053541 0.000000\n3.495014 6.053541 0.000000\n0.000000 0.000000 12.876576\nNa Gd H S O\n3 3 6 6 27\ndirect\n0.470406 0.000000 0.166667 Na\n0.529594 0.529594 0.500000 Na\n0.000000 0.470406 0.833333 Na\n0.440695 0.000000 0.666667 Gd\n0.559305 0.559305 0.000000 Gd\n0.000000 0.440695 0.333333 Gd\n0.061969 0.102276 0.629260 H\n0.897724 0.959693 0.295926 H\n0.938031 0.040307 0.037407 H\n0.959693 0.897724 0.704074 H\n0.102276 0.061969 0.370740 H\n0.040307 0.938031 0.962593 H\n0.555637 0.543946 0.241758 S\n0.988310 0.444363 0.575092 S\n0.543946 0.555637 0.758242 S\n0.456054 0.011690 0.908425 S\n0.444363 0.988310 0.424908 S\n0.011690 0.456054 0.091575 S\n0.587317 0.754475 0.697479 O\n0.412683 0.167158 0.969187 O\n0.167158 0.412683 0.030813 O\n0.754475 0.587317 0.302521 O\n0.485880 0.354862 0.168575 O\n0.739404 0.611203 0.826013 O\n0.245525 0.832842 0.364146 O\n0.645138 0.131018 0.835242 O\n0.621083 0.125785 0.349833 O\n0.868982 0.514120 0.501909 O\n0.495299 0.874215 0.983500 O\n0.093770 0.000000 0.666667 O\n0.128200 0.388797 0.507321 O\n0.832842 0.245525 0.635854 O\n0.871800 0.260596 0.159346 O\n0.514120 0.868982 0.498091 O\n0.504701 0.378917 0.683167 O\n0.906230 0.906230 0.000000 O\n0.874215 0.495299 0.016500 O\n0.611203 0.739404 0.173987 O\n0.378917 0.504701 0.316833 O\n0.000000 0.093770 0.333333 O\n0.354862 0.485880 0.831425 O\n0.131018 0.645138 0.164758 O\n0.125785 0.621083 0.650167 O\n0.260596 0.871800 0.840654 O\n0.388797 0.128200 0.492679 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Na",
"Gd",
"H",
"S",
"O"
],
"chemical_system": "Gd-H-Na-O-S",
"density": 3.5691877205380793,
"density_atomic": 0.08258928659562555,
"volume": 544.864859050417,
"volume_molar": 7.29167305862038,
"formula_full": "Na3 Gd3 H6 S6 O27",
"formula_reduced": "NaGdH2S2O9",
"formula_anonymous": "ABC2D2E9",
"energy": -326.9080206,
"energy_per_atom": -7.2646226799999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.3590206,
"band_gap": 2.8525,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.008213,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.772000Z",
"spacegroup": 154
},
{
"id": "mp-1210319",
"created_at": "2022-09-04T14:40:57.838252Z",
"structure_string": "Nd4 Fe4 Ge8 O28\n1.0\n6.689786 0.000000 0.000000\n0.000000 7.378339 0.000000\n0.000000 6.119414 11.610465\nNd Fe Ge O\n4 4 8 28\ndirect\n0.353939 0.740962 0.525247 Nd\n0.646061 0.259038 0.474753 Nd\n0.853939 0.259038 0.974753 Nd\n0.146061 0.740962 0.025247 Nd\n0.399703 0.712733 0.269329 Fe\n0.600297 0.287267 0.730671 Fe\n0.899703 0.287267 0.230671 Fe\n0.100297 0.712733 0.769329 Fe\n0.657735 0.716647 0.040921 Ge\n0.342265 0.283353 0.959079 Ge\n0.157735 0.283353 0.459079 Ge\n0.842265 0.716647 0.540921 Ge\n0.911076 0.797466 0.279686 Ge\n0.088924 0.202534 0.720314 Ge\n0.411076 0.202534 0.220314 Ge\n0.588924 0.797466 0.779686 Ge\n0.374884 0.934925 0.306740 O\n0.625116 0.065075 0.693260 O\n0.874884 0.065075 0.193260 O\n0.125116 0.934925 0.806740 O\n0.825014 0.909701 0.019519 O\n0.174986 0.090299 0.980481 O\n0.325014 0.090299 0.480481 O\n0.674986 0.909701 0.519519 O\n0.609627 0.279742 0.279601 O\n0.390373 0.720258 0.720399 O\n0.109627 0.720258 0.220399 O\n0.890373 0.279742 0.779601 O\n0.998654 0.755412 0.420927 O\n0.001346 0.244588 0.579073 O\n0.498654 0.244588 0.079073 O\n0.501346 0.755412 0.920927 O\n0.451478 0.705170 0.126765 O\n0.548522 0.294830 0.873235 O\n0.951478 0.294830 0.373235 O\n0.048522 0.705170 0.626765 O\n0.837497 0.514301 0.075756 O\n0.162503 0.485699 0.924244 O\n0.337497 0.485699 0.424244 O\n0.662503 0.514301 0.575756 O\n0.688560 0.652296 0.315128 O\n0.311440 0.347704 0.684872 O\n0.188560 0.347704 0.184872 O\n0.811440 0.652296 0.815128 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Nd",
"Fe",
"Ge",
"O"
],
"chemical_system": "Fe-Ge-Nd-O",
"density": 5.300898428548673,
"density_atomic": 0.0767771934062766,
"volume": 573.0868510283806,
"volume_molar": 7.8436583740864965,
"formula_full": "Nd4 Fe4 Ge8 O28",
"formula_reduced": "NdFeGe2O7",
"formula_anonymous": "ABC2D7",
"energy": -336.62293557,
"energy_per_atom": -7.650521262954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.36293557,
"band_gap": 2.813,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9979954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.828000Z",
"spacegroup": 14
},
{
"id": "mp-1244986",
"created_at": "2022-09-04T14:46:26.312679Z",
"structure_string": "Zn50 S50\n1.0\n12.878218 0.223662 0.683473\n0.117256 13.580750 -0.869554\n0.786697 -0.906490 14.310592\nZn S\n50 50\ndirect\n0.302774 0.786708 0.919813 Zn\n0.350988 0.285445 0.070498 Zn\n0.530714 0.220002 0.010407 Zn\n0.509563 0.289486 0.673803 Zn\n0.152863 0.075207 0.212392 Zn\n0.004206 0.538672 0.513217 Zn\n0.211181 0.019143 0.772985 Zn\n0.612761 0.042272 0.195127 Zn\n0.093204 0.157544 0.878280 Zn\n0.469662 0.965497 0.736016 Zn\n0.798303 0.465639 0.187552 Zn\n0.650207 0.754225 0.071702 Zn\n0.829246 0.830985 0.148260 Zn\n0.933048 0.986414 0.047987 Zn\n0.091234 0.636135 0.095226 Zn\n0.649437 0.504224 0.049235 Zn\n0.245233 0.174913 0.568338 Zn\n0.117535 0.812156 0.286133 Zn\n0.722993 0.053830 0.423029 Zn\n0.016876 0.051971 0.670864 Zn\n0.031361 0.194981 0.102006 Zn\n0.514395 0.902033 0.400663 Zn\n0.840460 0.207709 0.269620 Zn\n0.707765 0.258405 0.557817 Zn\n0.236320 0.067926 0.941105 Zn\n0.300414 0.716896 0.676846 Zn\n0.972433 0.812526 0.996991 Zn\n0.403228 0.654708 0.001820 Zn\n0.769927 0.230601 0.010055 Zn\n0.706802 0.886199 0.443912 Zn\n0.294010 0.786244 0.099216 Zn\n0.215962 0.492772 0.588581 Zn\n0.565956 0.770493 0.498334 Zn\n0.224154 0.329522 0.355766 Zn\n0.517707 0.163243 0.439025 Zn\n0.930384 0.794673 0.476995 Zn\n0.519492 0.322901 0.179657 Zn\n0.785218 0.455054 0.678407 Zn\n0.028795 0.350462 0.772578 Zn\n0.549778 0.607031 0.315961 Zn\n0.307277 0.546704 0.270444 Zn\n0.482315 0.513518 0.493282 Zn\n0.249041 0.342323 0.829709 Zn\n0.863094 0.630194 0.262690 Zn\n0.607612 0.058540 0.795361 Zn\n0.784416 0.649641 0.538801 Zn\n0.044104 0.451286 0.056933 Zn\n0.898743 0.578477 0.086310 Zn\n0.214934 0.584660 0.854124 Zn\n0.176864 0.836022 0.545189 Zn\n0.775257 0.824839 0.569903 S\n0.962467 0.082211 0.208528 S\n0.422138 0.831929 0.617739 S\n0.930976 0.137257 0.980299 S\n0.347435 0.094002 0.678397 S\n0.219871 0.163172 0.082244 S\n0.898722 0.367950 0.273051 S\n0.974934 0.756094 0.203762 S\n0.660899 0.199340 0.156458 S\n0.880499 0.582211 0.645267 S\n0.577608 0.142292 0.582138 S\n0.630128 0.408430 0.633110 S\n0.363992 0.281896 0.475776 S\n0.128400 0.719646 0.955273 S\n0.387749 0.602031 0.399182 S\n0.710936 0.218178 0.393710 S\n0.367128 0.659539 0.797282 S\n0.219881 0.664808 0.207035 S\n0.102598 0.914034 0.697834 S\n0.627819 0.604392 0.469803 S\n0.799948 0.404847 0.017816 S\n0.844886 0.085964 0.659621 S\n0.658168 0.192993 0.890080 S\n0.242688 0.157263 0.326993 S\n0.578010 0.626446 0.980996 S\n0.106116 0.199525 0.693072 S\n0.609429 0.470459 0.207242 S\n0.117345 0.405082 0.483970 S\n0.366745 0.391659 0.945400 S\n0.925290 0.627192 0.410596 S\n0.041997 0.351456 0.188265 S\n0.830748 0.697166 0.009556 S\n0.586420 0.753436 0.248076 S\n0.179571 0.665641 0.585162 S\n0.196154 0.911077 0.182609 S\n0.167206 0.460095 0.745018 S\n0.698195 0.922278 0.088183 S\n0.380849 0.218861 0.773285 S\n0.391193 0.401595 0.575479 S\n0.735269 0.775148 0.288759 S\n0.335756 0.377240 0.227360 S\n0.088101 0.332242 0.921577 S\n0.347727 0.905325 0.521388 S\n0.490153 0.038110 0.320926 S\n0.853117 0.328820 0.753852 S\n0.344859 0.938316 0.873214 S\n0.866621 0.226131 0.627573 S\n0.069401 0.879561 0.438682 S\n0.191161 0.083878 0.440768 S\n0.282281 0.524529 0.991318 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.2569784110089994,
"density_atomic": 0.04024454203204033,
"volume": 2484.8089939844735,
"volume_molar": 14.963869523488494,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -333.52327799,
"energy_per_atom": -3.3352327799,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.37327799,
"band_gap": 1.4153000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.454000Z",
"spacegroup": 1
},
{
"id": "mp-17677",
"created_at": "2022-09-04T14:39:07.541669Z",
"structure_string": "Nb9 P1 O25\n1.0\n-7.963127 7.963127 1.938828\n7.963127 -7.963127 1.938828\n7.963127 7.963127 -1.938828\nNb P O\n9 1 25\ndirect\n0.891765 0.675422 0.558075 Nb\n0.117348 0.333691 0.441925 Nb\n0.666309 0.108235 0.783657 Nb\n0.116987 0.789634 0.891951 Nb\n0.774964 0.883013 0.672647 Nb\n0.210366 0.102317 0.327353 Nb\n0.897683 0.225036 0.108049 Nb\n0.000000 0.000000 0.000000 Nb\n0.324578 0.882652 0.216343 Nb\n0.750000 0.250000 0.500000 P\n0.345175 0.145333 0.510614 O\n0.165439 0.654825 0.800158 O\n0.854667 0.365282 0.199842 O\n0.634718 0.834561 0.489386 O\n0.480303 0.969532 0.385073 O\n0.904770 0.519697 0.489229 O\n0.030468 0.415541 0.510771 O\n0.584459 0.095230 0.614927 O\n0.266757 0.976733 0.267844 O\n0.001087 0.733243 0.709976 O\n0.500000 0.500000 0.000000 O\n0.622712 0.257932 0.860925 O\n0.238213 0.377288 0.635220 O\n0.742068 0.602993 0.364780 O\n0.397007 0.761787 0.139075 O\n0.948602 0.117737 0.061897 O\n0.113295 0.051398 0.169135 O\n0.882263 0.944159 0.830865 O\n0.055841 0.886705 0.938103 O\n0.798989 0.193563 0.954899 O\n0.155910 0.201011 0.394574 O\n0.806437 0.761336 0.605426 O\n0.238664 0.844090 0.045101 O\n0.708889 0.998913 0.732156 O\n0.023267 0.291111 0.290024 O\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Nb",
"P",
"O"
],
"chemical_system": "Nb-O-P",
"density": 4.278573293726654,
"density_atomic": 0.07117074069926164,
"volume": 491.77512635277526,
"volume_molar": 8.461540094751994,
"formula_full": "Nb9 P1 O25",
"formula_reduced": "Nb9PO25",
"formula_anonymous": "AB9C25",
"energy": -325.54850272,
"energy_per_atom": -9.301385792,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.37350272,
"band_gap": 2.1092,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001659,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.885000Z",
"spacegroup": 82
},
{
"id": "mp-570132",
"created_at": "2022-09-04T14:45:34.750420Z",
"structure_string": "Mg16 B10 I2 N20\n1.0\n-4.695028 5.648320 6.834067\n4.695028 -5.648320 6.834067\n4.695028 5.648320 -6.834067\nMg B I N\n16 10 2 20\ndirect\n0.895193 0.895193 0.500000 Mg\n0.500000 0.751105 0.251105 Mg\n0.684303 0.184303 0.000000 Mg\n0.684303 0.684303 0.500000 Mg\n0.724732 0.045947 0.270679 Mg\n0.104807 0.604807 0.000000 Mg\n0.500000 0.248895 0.748895 Mg\n0.104807 0.104807 0.500000 Mg\n0.000000 0.748895 0.748895 Mg\n0.724732 0.454053 0.678785 Mg\n0.315697 0.815697 0.000000 Mg\n0.275268 0.545947 0.321215 Mg\n0.275268 0.954053 0.729321 Mg\n0.315697 0.315697 0.500000 Mg\n0.000000 0.251105 0.251105 Mg\n0.895193 0.395193 0.000000 Mg\n0.692451 0.544293 0.148158 B\n0.903291 0.250000 0.653291 B\n0.485462 0.885859 0.599603 B\n0.786255 0.385859 0.400397 B\n0.307549 0.455707 0.851842 B\n0.096709 0.750000 0.346709 B\n0.896135 0.044293 0.851842 B\n0.514538 0.114141 0.400397 B\n0.213745 0.614141 0.599603 B\n0.103865 0.955707 0.148158 B\n0.347537 0.250000 0.097537 I\n0.652463 0.750000 0.902463 I\n0.212593 0.471985 0.453990 N\n0.482005 0.028015 0.740608 N\n0.693206 0.400817 0.007506 N\n0.787407 0.528015 0.546010 N\n0.306794 0.314300 0.707611 N\n0.306794 0.599183 0.992494 N\n0.482005 0.741397 0.453990 N\n0.517995 0.971985 0.259392 N\n0.900718 0.392697 0.793415 N\n0.212593 0.758603 0.740608 N\n0.787407 0.241397 0.259392 N\n0.893311 0.185700 0.992494 N\n0.106689 0.099183 0.292389 N\n0.893311 0.900817 0.707611 N\n0.099282 0.892697 0.491979 N\n0.106689 0.814300 0.007506 N\n0.900718 0.107303 0.508021 N\n0.693206 0.685700 0.292389 N\n0.517995 0.258603 0.546010 N\n0.099282 0.607303 0.206585 N\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Mg",
"B",
"I",
"N"
],
"chemical_system": "B-I-Mg-N",
"density": 2.3614720530843183,
"density_atomic": 0.06621319338684964,
"volume": 724.9310529332226,
"volume_molar": 9.095076754289328,
"formula_full": "Mg16 B10 I2 N20",
"formula_reduced": "Mg8B5IN10",
"formula_anonymous": "AB5C8D10",
"energy": -316.35799357,
"energy_per_atom": -6.590791532708334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.37999357,
"band_gap": 2.6847,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019239,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.423000Z",
"spacegroup": 74
}
]
}